GENERAL INFO

Title: tebuconazole_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431849
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H22ClN3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1322.93076317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 3.4973 0.9959 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2437 -140.6945 -133.5122 6.7171 -2.7233 0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1322.93076317 Eh
Zero-point correction 0.362114 Eh
Thermal correction to Energy 0.382462 Eh
Thermal correction to Enthalpy 0.383406 Eh
Thermal correction to Gibbs Free Energy 0.311962 Eh
Sum of electronic and zero-point Energies -1322.568649 Eh
Sum of electronic and thermal Energies -1322.548301 Eh
Sum of electronic and thermal Enthalpies -1322.547357 Eh
Sum of electronic and thermal Free Energies -1322.618801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 3.4973 0.9959 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2438 -140.6945 -133.5122 6.7171 -2.7232 0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1322.93076317 Eh

Energy Value Units
HF -1322.9307632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 3.4973 0.9959 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2437 -140.6945 -133.5122 6.7171 -2.7232 0.4919

JOB |

Energies

Energy Value Units
SCF Done: -1322.93076317 Eh

Energy Value Units
HF -1322.9307632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 3.4973 0.9959 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2437 -140.6945 -133.5122 6.7171 -2.7232 0.4919

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1322.99221477 Eh

Energy Value Units
HF -1322.9922148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9497 3.4035 0.9522 3.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8484 -140.3946 -133.1436 6.6808 -2.7761 0.4139

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